2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid

C8H10O6 — CID 101281404

IUPAC2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OC)C(=O)O
InChIInChI=1S/C8H10O6/c1-4(7(10)11)5(8(12)13)3-6(9)14-2/h5H,1,3H2,2H3,(H,10,11)(H,12,13)
InChIKeyAFVMTSLHAOWGQI-UHFFFAOYSA-N
MW202.16 g/mol
LogP-0.11
Rot. Bonds5

About 2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid

2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid (PubChem CID 101281404) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is 2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid
PubChem CID101281404
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OC)C(=O)O
InChIInChI=1S/C8H10O6/c1-4(7(10)11)5(8(12)13)3-6(9)14-2/h5H,1,3H2,2H3,(H,10,11)(H,12,13)
InChIKeyAFVMTSLHAOWGQI-UHFFFAOYSA-N
XLogP-0.11
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
The IUPAC name of 2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid (CID 101281404) is 2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CC(=O)OC)C(=O)O.
What is the InChIKey of 2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
The InChIKey is AFVMTSLHAOWGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6/c1-4(7(10)11)5(8(12)13)3-6(9)14-2/h5H,1,3H2,2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid has a molecular weight of 202.16 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 101281404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).